C# Class MetFragNET.Tools.MolecularFormulaTools

ファイルを表示 Open project: NonlinearDynamics/MetFrag.NET

Public Methods

Method	Description
GetMolecularFormula ( IAtomContainer atomContainer ) : IMolecularFormula
GetMonoisotopicMass ( IMolecularFormula formula ) : double
GetMonoisotopicMass ( string formula ) : double
GetString ( IMolecularFormula formula ) : string
IsPossibleNeutralLoss ( double>.Dictionary originalFormulaMap, IMolecularFormula neutralLossFormula ) : bool
ParseFormula ( IMolecularFormula formula ) : double>.Dictionary

Private Methods

Method	Description
ParseFormula ( string formula ) : double>.Dictionary

Method Details

GetMolecularFormula() public static method

public static GetMolecularFormula ( IAtomContainer atomContainer ) : IMolecularFormula
atomContainer	IAtomContainer
return	IMolecularFormula

GetMonoisotopicMass() public static method

public static GetMonoisotopicMass ( IMolecularFormula formula ) : double
formula	IMolecularFormula
return	double

GetMonoisotopicMass() public static method

public static GetMonoisotopicMass ( string formula ) : double
formula	string
return	double

GetString() public static method

public static GetString ( IMolecularFormula formula ) : string
formula	IMolecularFormula
return	string

IsPossibleNeutralLoss() public static method

public static IsPossibleNeutralLoss ( double>.Dictionary originalFormulaMap, IMolecularFormula neutralLossFormula ) : bool
originalFormulaMap	double>.Dictionary
neutralLossFormula	IMolecularFormula
return	bool

ParseFormula() public static method

public static ParseFormula ( IMolecularFormula formula ) : double>.Dictionary
formula	IMolecularFormula
return	double>.Dictionary